(3R,4S)-1-(3-chloro-2-methylbenzoyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 719842
• 分子式: C15H20ClNO2
• 平均质量: 281.7778
• 单一同位素质量: 281.11825657
• SMILES: N1(C(=O)c2c(c(Cl)ccc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cccc(c1C)Cl
• InChI: InChI=1S/C15H20ClNO2/c1-10-9-17(8-7-15(10,3)19)14(18)12-5-4-6-13(16)11(12)2/h4-6,10,19H,7-9H2,1-3H3/t10-,15+/m1/s1
• InChIKey: AXIDZWFBJQFRMY-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-chloro-2-methylbenzoyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-(3-chloro-2-methylbenzoyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-(3-chloro-2-methylbenzoyl)-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4666638
• LogD (pH = 7.4): 2.466664
• Log P: 2.466664
• 摩尔折射率: 77.5547 cm^3
• 极化性: 29.583878 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.2
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 1